Sungbin Lim

Taehyun Yoon, Jinwon Choi, Hyokun Yun et al. · amazon-science

Finding a high-quality feasible solution to a combinatorial optimization (CO) problem in a limited time is challenging due to its discrete nature. Recently, there has been an increasing number of machine learning (ML) methods for addressing CO problems. Neural diving (ND) is one of the learning-based approaches to generating partial discrete variable assignments in Mixed Integer Programs (MIP), a framework for modeling CO problems. However, a major drawback of ND is a large discrepancy between the ML and MIP objectives, i.e., variable value classification accuracy over primal bound. Our study investigates that a specific range of variable assignment rates (coverage) yields high-quality feasible solutions, where we suggest optimizing the coverage bridges the gap between the learning and MIP objectives. Consequently, we introduce a post-hoc method and a learning-based approach for optimizing the coverage. A key idea of our approach is to jointly learn to restrict the coverage search space and to predict the coverage in the learned search space. Experimental results demonstrate that learning a deep neural network to estimate the coverage for finding high-quality feasible solutions achieves state-of-the-art performance in NeurIPS ML4CO datasets. In particular, our method shows outstanding performance in the workload apportionment dataset, achieving the optimality gap of 0.45%, a ten-fold improvement over SCIP within the one-minute time limit.

Jaeyoung Kim, Dongbin Na, Sungchul Choi et al.

While pre-trained language models (PLMs) have become a de-facto standard promoting the accuracy of text classification tasks, recent studies find that PLMs often predict over-confidently. Although various calibration methods have been proposed, such as ensemble learning and data augmentation, most of the methods have been verified in computer vision benchmarks rather than in PLM-based text classification tasks. In this paper, we present an empirical study on confidence calibration for PLMs, addressing three categories, including confidence penalty losses, data augmentations, and ensemble methods. We find that the ensemble model overfitted to the training set shows sub-par calibration performance and also observe that PLMs trained with confidence penalty loss have a trade-off between calibration and accuracy. Building on these observations, we propose the Calibrated PLM (CALL), a combination of calibration techniques. The CALL complements the drawbacks that may occur when utilizing a calibration method individually and boosts both classification and calibration accuracy. Design choices in CALL's training procedures are extensively studied, and we provide a detailed analysis of how calibration techniques affect the calibration performance of PLMs.

Chanhui Lee, Juhyeon Kim, Yongjun Jeong et al.

Scaling laws have allowed Pre-trained Language Models (PLMs) into the field of causal reasoning. Causal reasoning of PLM relies solely on text-based descriptions, in contrast to causal discovery which aims to determine the causal relationships between variables utilizing data. Recently, there has been current research regarding a method that mimics causal discovery by aggregating the outcomes of repetitive causal reasoning, achieved through specifically designed prompts. It highlights the usefulness of PLMs in discovering cause and effect, which is often limited by a lack of data, especially when dealing with multiple variables. Conversely, the characteristics of PLMs which are that PLMs do not analyze data and they are highly dependent on prompt design leads to a crucial limitation for directly using PLMs in causal discovery. Accordingly, PLM-based causal reasoning deeply depends on the prompt design and carries out the risk of overconfidence and false predictions in determining causal relationships. In this paper, we empirically demonstrate the aforementioned limitations of PLM-based causal reasoning through experiments on physics-inspired synthetic data. Then, we propose a new framework that integrates prior knowledge obtained from PLM with a causal discovery algorithm. This is accomplished by initializing an adjacency matrix for causal discovery and incorporating regularization using prior knowledge. Our proposed framework not only demonstrates improved performance through the integration of PLM and causal discovery but also suggests how to leverage PLM-extracted prior knowledge with existing causal discovery algorithms.

Joanie Hayoun Chung, Sumin Lee, Sungbin Lim

Causal analysis on relational databases is challenging, as analysis datasets must be repeatedly queried from complex schemas. Recent LLM systems can automate individual steps, but they hardly manage dependencies across analysis stages, making it difficult to preserve consistency between causal hypothesis. We propose ORCA (ORchestrating Causal Agent), an interactive multi-agent framework to enable coherent causal analysis on relational databases by maintaining shared state and introducing human checkpoints. In a controlled user study, participants using ORCA successfully completed end-to-end analysis more often than with a baseline LLM (GPT-4o-mini) assistant by 42 percentage points, achieved substantially lower ATE error, and reduced time spent on repetitive data exploration and query refinement by 76\% on average. These results show that ORCA improves both how users interact with the causal analysis pipeline and the reliability of the resulting causal conclusions.

Chiheon Kim, Heungsub Lee, Myungryong Jeong et al.

We design and implement a ready-to-use library in PyTorch for performing micro-batch pipeline parallelism with checkpointing proposed by GPipe (Huang et al., 2019). In particular, we develop a set of design components to enable pipeline-parallel gradient computation in PyTorch's define-by-run and eager execution environment. We show that each component is necessary to fully benefit from pipeline parallelism in such environment, and demonstrate the efficiency of the library by applying it to various network architectures including AmoebaNet-D and U-Net. Our library is available at https://github.com/kakaobrain/torchgpipe .

Jaewan Lee, Changyoung Park, Hongjun Yang et al.

Recent advancements in graph neural networks (GNNs) have significantly enhanced the prediction of material properties by modeling crystal structures as graphs. However, GNNs often struggle to capture global structural characteristics, such as crystal systems, limiting their predictive performance. To overcome this issue, we propose CAST, a cross-attention-based multimodal model that integrates graph representations with textual descriptions of materials, effectively preserving critical structural and compositional information. Unlike previous approaches, such as CrysMMNet and MultiMat, which rely on aggregated material-level embeddings, CAST leverages cross-attention mechanisms to combine fine-grained graph node-level and text token-level features. Additionally, we introduce a masked node prediction pretraining strategy that further enhances the alignment between node and text embeddings. Our experimental results demonstrate that CAST outperforms existing baseline models across four key material properties-formation energy, band gap, bulk modulus, and shear modulus-with average relative MAE improvements ranging from 10.2% to 35.7%. Analysis of attention maps confirms the importance of pretraining in effectively aligning multimodal representations. This study underscores the potential of multimodal learning frameworks for developing more accurate and globally informed predictive models in materials science.

Chanhui Lee, Hanbum Ko, Yuheon Song et al.

Recent advances in large language models (LLMs) have led to models that tackle diverse molecular tasks, such as chemical reaction prediction and molecular property prediction. Large-scale molecular instruction-tuning datasets have enabled sequence-only (e.g., SMILES or SELFIES) generalist molecular LLMs, and researchers are now exploring multimodal approaches that incorporate molecular structural information for further gains. However, a genuinely multimodal, generalist LLM that covers a broad spectrum of molecular tasks has yet to be fully investigated. We observe that naive next token prediction training ignores graph-structural information, limiting an LLM's ability to exploit molecular graphs. To address this, we propose (i) Molecular structure Preference Optimization (MolPO), which facilitates graph usage by optimizing preferences between pairs of correct and perturbed molecular structures, and (ii) an advanced graph encoder with a tailored pre-training strategy to improve the effect of graph utilization by MolPO. Building on these contributions, we introduce Mol-LLM, the first multimodal generalist model that (a) handles a broad spectrum of molecular tasks among molecular LLMs, (b) explicitly leverages molecular-structure information, and (c) takes advantage of extensive instruction tuning. Mol-LLM attains state-of-the-art or comparable results across the most comprehensive molecular-LLM benchmark-even on out-of-distribution datasets for reaction and property prediction, where it surpasses prior generalist molecular LLMs by a large margin.

Kunwoo Na, Junghyun Lee, Se-Young Yun et al.

Recent advances in infinite-dimensional diffusion models have demonstrated their effectiveness and scalability in function generation tasks where the underlying structure is inherently infinite-dimensional. To accelerate inference in such models, we derive, for the first time, an analog of the probability-flow ODE (PF-ODE) in infinite-dimensional function spaces. Leveraging this newly formulated PF-ODE, we reduce the number of function evaluations while maintaining sample quality in function generation tasks, including applications to PDEs.

Hanbum Ko, Chanhui Lee, Ye Rin Kim et al.

Retrosynthesis prediction is a core task in organic synthesis that aims to predict reactants for a given product molecule. Traditionally, chemists select a plausible bond disconnection and derive corresponding reactants, which is time-consuming and requires substantial expertise. While recent advancements in molecular large language models (LLMs) have made progress, many methods either predict reactants without strategic reasoning or conduct only a generic product analysis, rather than reason explicitly about bond-disconnection strategies that logically lead to the choice of specific reactants. To overcome these limitations, we propose RetroReasoner, a retrosynthetic reasoning model that leverages chemists' strategic thinking. RetroReasoner is trained using both supervised fine-tuning (SFT) and reinforcement learning (RL). For SFT, we introduce SyntheticRetro, a framework that generates structured disconnection rationales alongside reactant predictions. In the case of RL, we apply a round-trip accuracy as reward, where predicted reactants are passed through a forward synthesis model, and predictions are rewarded when the forward-predicted product matches the original input product. Experimental results show that RetroReasoner not only outperforms prior baselines but also generates a broader range of feasible reactant proposals, particularly in handling more challenging reaction instances.

Jiyeon Kang, Songseong Kim, Chanhui Lee et al.

Ordering-based approaches to causal discovery identify topological orders of causal graphs, providing scalable alternatives to combinatorial search methods. Under the Additive Noise Model (ANM) assumption, recent causal ordering methods based on score matching require an accurate estimation of the Hessian diagonal of the log-densities. In this paper, we aim to improve the approximation of the Hessian diagonal of the log-densities, thereby enhancing the performance of ordering-based causal discovery algorithms. Existing approaches that rely on Stein gradient estimators are computationally expensive and memory-intensive, while diffusion-model-based methods remain unstable due to the second-order derivatives of score models. To alleviate these problems, we propose Score-informed Neural Operator (SciNO), a probabilistic generative model in smooth function spaces designed to stably approximate the Hessian diagonal and to preserve structural information during the score modeling. Empirical results show that SciNO reduces order divergence by 42.7% on synthetic graphs and by 31.5% on real-world datasets on average compared to DiffAN, while maintaining memory efficiency and scalability. Furthermore, we propose a probabilistic control algorithm for causal reasoning with autoregressive models that integrates SciNO's probability estimates with autoregressive model priors, enabling reliable data-driven causal ordering informed by semantic information. Consequently, the proposed method enhances causal reasoning abilities of LLMs without additional fine-tuning or prompt engineering.

Aigerim Bogyrbayeva, Taehyun Yoon, Hanbum Ko et al.

Reinforcement learning has recently shown promise in learning quality solutions in many combinatorial optimization problems. In particular, the attention-based encoder-decoder models show high effectiveness on various routing problems, including the Traveling Salesman Problem (TSP). Unfortunately, they perform poorly for the TSP with Drone (TSP-D), requiring routing a heterogeneous fleet of vehicles in coordination -- a truck and a drone. In TSP-D, the two vehicles are moving in tandem and may need to wait at a node for the other vehicle to join. State-less attention-based decoder fails to make such coordination between vehicles. We propose a hybrid model that uses an attention encoder and a Long Short-Term Memory (LSTM) network decoder, in which the decoder's hidden state can represent the sequence of actions made. We empirically demonstrate that such a hybrid model improves upon a purely attention-based model for both solution quality and computational efficiency. Our experiments on the min-max Capacitated Vehicle Routing Problem (mmCVRP) also confirm that the hybrid model is more suitable for the coordinated routing of multiple vehicles than the attention-based model. The proposed model demonstrates comparable results as the operations research baseline methods.

Kyungjae Lee, Hongjun Yang, Sungbin Lim et al.

In this paper, we consider stochastic multi-armed bandits (MABs) with heavy-tailed rewards, whose $p$-th moment is bounded by a constant $ν_{p}$ for $1<p\leq2$. First, we propose a novel robust estimator which does not require $ν_{p}$ as prior information, while other existing robust estimators demand prior knowledge about $ν_{p}$. We show that an error probability of the proposed estimator decays exponentially fast. Using this estimator, we propose a perturbation-based exploration strategy and develop a generalized regret analysis scheme that provides upper and lower regret bounds by revealing the relationship between the regret and the cumulative density function of the perturbation. From the proposed analysis scheme, we obtain gap-dependent and gap-independent upper and lower regret bounds of various perturbations. We also find the optimal hyperparameters for each perturbation, which can achieve the minimax optimal regret bound with respect to total rounds. In simulation, the proposed estimator shows favorable performance compared to existing robust estimators for various $p$ values and, for MAB problems, the proposed perturbation strategy outperforms existing exploration methods.

Minsuk Shin, Hyungjoo Cho, Hyun-seok Min et al.

Bootstrapping has been a primary tool for ensemble and uncertainty quantification in machine learning and statistics. However, due to its nature of multiple training and resampling, bootstrapping deep neural networks is computationally burdensome; hence it has difficulties in practical application to the uncertainty estimation and related tasks. To overcome this computational bottleneck, we propose a novel approach called \emph{Neural Bootstrapper} (NeuBoots), which learns to generate bootstrapped neural networks through single model training. NeuBoots injects the bootstrap weights into the high-level feature layers of the backbone network and outputs the bootstrapped predictions of the target, without additional parameters and the repetitive computations from scratch. We apply NeuBoots to various machine learning tasks related to uncertainty quantification, including prediction calibrations in image classification and semantic segmentation, active learning, and detection of out-of-distribution samples. Our empirical results show that NeuBoots outperforms other bagging based methods under a much lower computational cost without losing the validity of bootstrapping.

Woonhyuk Baek, Ildoo Kim, Sungwoong Kim et al.

NeurIPS 2019 AutoDL challenge is a series of six automated machine learning competitions. Particularly, AutoCV challenges mainly focused on classification tasks on visual domain. In this paper, we introduce the winning method in the competition, AutoCLINT. The proposed method implements an autonomous training strategy, including efficient code optimization, and applies an automated data augmentation to achieve the fast adaptation of pretrained networks. We implement a light version of Fast AutoAugment to search for data augmentation policies efficiently for the arbitrarily given image domains. We also empirically analyze the components of the proposed method and provide ablation studies focusing on AutoCV datasets.

Sungwoong Kim, Ildoo Kim, Sungbin Lim et al.

In this paper, a neural architecture search (NAS) framework is proposed for 3D medical image segmentation, to automatically optimize a neural architecture from a large design space. Our NAS framework searches the structure of each layer including neural connectivities and operation types in both of the encoder and decoder. Since optimizing over a large discrete architecture space is difficult due to high-resolution 3D medical images, a novel stochastic sampling algorithm based on a continuous relaxation is also proposed for scalable gradient based optimization. On the 3D medical image segmentation tasks with a benchmark dataset, an automatically designed architecture by the proposed NAS framework outperforms the human-designed 3D U-Net, and moreover this optimized architecture is well suited to be transferred for different tasks.

Sungbin Lim, Ildoo Kim, Taesup Kim et al.

Data augmentation is an essential technique for improving generalization ability of deep learning models. Recently, AutoAugment has been proposed as an algorithm to automatically search for augmentation policies from a dataset and has significantly enhanced performances on many image recognition tasks. However, its search method requires thousands of GPU hours even for a relatively small dataset. In this paper, we propose an algorithm called Fast AutoAugment that finds effective augmentation policies via a more efficient search strategy based on density matching. In comparison to AutoAugment, the proposed algorithm speeds up the search time by orders of magnitude while achieves comparable performances on image recognition tasks with various models and datasets including CIFAR-10, CIFAR-100, SVHN, and ImageNet.

Sungjoon Choi, Sanghoon Hong, Kyungjae Lee et al.

In this paper, we focus on weakly supervised learning with noisy training data for both classification and regression problems.We assume that the training outputs are collected from a mixture of a target and correlated noise distributions.Our proposed method simultaneously estimates the target distribution and the quality of each data which is defined as the correlation between the target and data generating distributions.The cornerstone of the proposed method is a Cholesky Block that enables modeling dependencies among mixture distributions in a differentiable manner where we maintain the distribution over the network weights.We first provide illustrative examples in both regression and classification tasks to show the effectiveness of the proposed method.Then, the proposed method is extensively evaluated in a number of experiments where we show that it constantly shows comparable or superior performances compared to existing baseline methods in the handling of noisy data.

Hyungjoo Cho, Sungbin Lim, Gunho Choi et al.

Performance of data-driven network for tumor classification varies with stain-style of histopathological images. This article proposes the stain-style transfer (SST) model based on conditional generative adversarial networks (GANs) which is to learn not only the certain color distribution but also the corresponding histopathological pattern. Our model considers feature-preserving loss in addition to well-known GAN loss. Consequently our model does not only transfers initial stain-styles to the desired one but also prevent the degradation of tumor classifier on transferred images. The model is examined using the CAMELYON16 dataset.

Sungjoon Choi, Kyungjae Lee, Sungbin Lim et al.

In this paper, we propose an uncertainty-aware learning from demonstration method by presenting a novel uncertainty estimation method utilizing a mixture density network appropriate for modeling complex and noisy human behaviors. The proposed uncertainty acquisition can be done with a single forward path without Monte Carlo sampling and is suitable for real-time robotics applications. The properties of the proposed uncertainty measure are analyzed through three different synthetic examples, absence of data, heavy measurement noise, and composition of functions scenarios. We show that each case can be distinguished using the proposed uncertainty measure and presented an uncertainty-aware learn- ing from demonstration method of an autonomous driving using this property. The proposed uncertainty-aware learning from demonstration method outperforms other compared methods in terms of safety using a complex real-world driving dataset.